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

C30H34FN11O3 — CID 136613810

IUPAC1-[(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
SMILESC=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)c1ccn(CCN2CCOCC2)n1
InChIInChI=1S/C30H34FN11O3/c1-2-23(31)25-22(20-33-27(25)26(32)24-8-9-41(35-24)15-10-38-16-18-45-19-17-38)28(43)29(44)39-11-13-40(14-12-39)30-34-36-37-42(30)21-6-4-3-5-7-21/h2-9,20,33H,1,10-19,32H2/b25-23+,27-26+
InChIKeyOQKCGRPBRBTPBB-OPIJNEHBSA-N
MW615.67 g/mol
LogP-0.57
Rot. Bonds9

About 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

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 (PubChem CID 136613810) has the molecular formula C30H34FN11O3 and a molecular weight of 615.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID136613810
Molecular FormulaC30H34FN11O3
Molecular Weight615.67 g/mol
Exact Mass615.28
IUPAC Name1-[(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
SMILESC=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)c1ccn(CCN2CCOCC2)n1
InChIInChI=1S/C30H34FN11O3/c1-2-23(31)25-22(20-33-27(25)26(32)24-8-9-41(35-24)15-10-38-16-18-45-19-17-38)28(43)29(44)39-11-13-40(14-12-39)30-34-36-37-42(30)21-6-4-3-5-7-21/h2-9,20,33H,1,10-19,32H2/b25-23+,27-26+
InChIKeyOQKCGRPBRBTPBB-OPIJNEHBSA-N
XLogP-0.57
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(F)=c1/c(C(=O)C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c[nH]/c1=C(/N)c1ccn(CCN2CCOCC2)n1.
What is the InChIKey of 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?
The InChIKey is OQKCGRPBRBTPBB-OPIJNEHBSA-N. The full InChI is InChI=1S/C30H34FN11O3/c1-2-23(31)25-22(20-33-27(25)26(32)24-8-9-41(35-24)15-10-38-16-18-45-19-17-38)28(43)29(44)39-11-13-40(14-12-39)30-34-36-37-42(30)21-6-4-3-5-7-21/h2-9,20,33H,1,10-19,32H2/b25-23+,27-26+.
What are the key properties of 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?
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 has a molecular weight of 615.67 g/mol, XLogP of -0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136613810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).