[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea

C20H22N7O2+ — CID 69223456

IUPAC[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea
SMILESNC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N
InChIInChI=1S/C20H21N7O2/c21-19-18(13-23-27(19)14-4-2-1-3-5-14)24-16-7-6-15(12-17(16)25-20(22)28)26-8-10-29-11-9-26/h1-7,12-13H,8-11H2,(H4,21,22,23,25,28)/p+1
InChIKeyVLADHRMGDKTZGA-UHFFFAOYSA-O
MW392.44 g/mol
LogP1.79
Rot. Bonds4

About [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea

[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea (PubChem CID 69223456) has the molecular formula C20H22N7O2+ and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea.

Molecular Properties

Compound Name[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea
PubChem CID69223456
Molecular FormulaC20H22N7O2+
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea
SMILESNC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N
InChIInChI=1S/C20H21N7O2/c21-19-18(13-23-27(19)14-4-2-1-3-5-14)24-16-7-6-15(12-17(16)25-20(22)28)26-8-10-29-11-9-26/h1-7,12-13H,8-11H2,(H4,21,22,23,25,28)/p+1
InChIKeyVLADHRMGDKTZGA-UHFFFAOYSA-O
XLogP1.79
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-morpholin-4-ylphenyl]acetamide
CID 69224677
N-[2-[(5-amino-1-ethylpyrazol-1-ium-4-ylidene)amino]-5-piperidin-1-ylphenyl]acetamide
CID 69225226
[2-[[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
CID 69221475
[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
CID 69223352
2-(2-methoxy-5-morpholin-4-ylanilino)-2-sulfanylideneacetamide
CID 11254914
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
3-(carbamoylamino)-N-(3-morpholin-4-ylphenyl)benzamide
CID 86821869
N-(2-methoxy-5-morpholin-4-ylphenyl)pyridine-4-carboxamide
CID 84508322
N-(2-fluoro-5-morpholin-4-ylphenyl)-2-phenylacetamide
CID 110362608
N-(2-acetyl-4-morpholin-4-ylphenyl)-4-phenylbenzamide
CID 71711464
N-(2,4-dimorpholin-4-ylphenyl)-3-fluorobenzamide
CID 4824008
N-(2-chloro-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362791

Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea?
The IUPAC name of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea (CID 69223456) is [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea.
What is the SMILES notation for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea?
The canonical SMILES for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea is NC(=O)Nc1cc(N2CCOCC2)ccc1/N=C1\C=N[N+](c2ccccc2)=C1N.
What is the InChIKey of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea?
The InChIKey is VLADHRMGDKTZGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N7O2/c21-19-18(13-23-27(19)14-4-2-1-3-5-14)24-16-7-6-15(12-17(16)25-20(22)28)26-8-10-29-11-9-26/h1-7,12-13H,8-11H2,(H4,21,22,23,25,28)/p+1.
What are the key properties of [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea?
[2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea has a molecular weight of 392.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1-phenylpyrazol-1-ium-4-ylidene)amino]-5-morpholin-4-ylphenyl]urea is sourced from PubChem (CID 69223456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).