3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea

C24H27FN10O3 — CID 89320297

IUPAC3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea
SMILESC=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)NC(=O)N(C)C
InChIInChI=1S/C24H27FN10O3/c1-4-17(25)18-16(14-27-19(18)21(26)28-24(38)32(2)3)20(36)22(37)33-10-12-34(13-11-33)23-29-30-31-35(23)15-8-6-5-7-9-15/h4-9,14,27H,1,10-13,26H2,2-3H3,(H,28,38)/b18-17+,21-19-
InChIKeyXXLFLZNSZIDCTF-QGFZQUNVSA-N
MW522.55 g/mol
LogP-0.92
Rot. Bonds6

About 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea

3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea (PubChem CID 89320297) has the molecular formula C24H27FN10O3 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea
PubChem CID89320297
Molecular FormulaC24H27FN10O3
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Name3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea
SMILESC=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)NC(=O)N(C)C
InChIInChI=1S/C24H27FN10O3/c1-4-17(25)18-16(14-27-19(18)21(26)28-24(38)32(2)3)20(36)22(37)33-10-12-34(13-11-33)23-29-30-31-35(23)15-8-6-5-7-9-15/h4-9,14,27H,1,10-13,26H2,2-3H3,(H,28,38)/b18-17+,21-19-
InChIKeyXXLFLZNSZIDCTF-QGFZQUNVSA-N
XLogP-0.92
TPSA158.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

1-[(4E,5E)-5-[amino-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]methylidene]-4-(1-fluoroprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 136613810
1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 24874962
1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 90807925
1-[(4E,5Z)-5-[amino-(3-methyl-1,2,4-triazol-1-yl)methylidene]-4-(1-methoxyprop-2-enylidene)-1H-pyrrol-3-yl]-2-[4-(3-phenyltriazol-4-yl)piperazin-1-yl]ethane-1,2-dione
CID 89320289
1-[7-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;2,2,2-trifluoroacetic acid
CID 157105613
N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 24874712
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 51086980
1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 89320240
(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
N-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134790678
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea
CID 56523114

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea (CID 89320297) is 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea is C=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)NC(=O)N(C)C.
What is the InChIKey of 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea?
The InChIKey is XXLFLZNSZIDCTF-QGFZQUNVSA-N. The full InChI is InChI=1S/C24H27FN10O3/c1-4-17(25)18-16(14-27-19(18)21(26)28-24(38)32(2)3)20(36)22(37)33-10-12-34(13-11-33)23-29-30-31-35(23)15-8-6-5-7-9-15/h4-9,14,27H,1,10-13,26H2,2-3H3,(H,28,38)/b18-17+,21-19-.
What are the key properties of 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea?
3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea has a molecular weight of 522.55 g/mol, XLogP of -0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-amino-[(3E)-3-(1-fluoroprop-2-enylidene)-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrol-2-ylidene]methyl]-1,1-dimethylurea is sourced from PubChem (CID 89320297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).