1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

C19H19N7O2 — CID 138656526

IUPAC1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(N(N)C(=O)N(N)Cc2cccc(C#N)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H19N7O2/c1-28-18-8-16(5-6-17(18)15-10-23-24-11-15)26(22)19(27)25(21)12-14-4-2-3-13(7-14)9-20/h2-8,10-11H,12,21-22H2,1H3,(H,23,24)
InChIKeyLLESJTYYWTVAGT-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.13
Rot. Bonds5

About 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 138656526) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID138656526
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(N(N)C(=O)N(N)Cc2cccc(C#N)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H19N7O2/c1-28-18-8-16(5-6-17(18)15-10-23-24-11-15)26(22)19(27)25(21)12-14-4-2-3-13(7-14)9-20/h2-8,10-11H,12,21-22H2,1H3,(H,23,24)
InChIKeyLLESJTYYWTVAGT-UHFFFAOYSA-N
XLogP2.13
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[N-formyl-3-methoxy-4-(1H-pyrazol-4-yl)anilino]-3-phenylpropanamide
CID 118662884
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662907
N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47268104
3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile
CID 157275144
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
4-(2-methoxy-4-methylphenyl)-1H-pyrazole
CID 137381850
N-[(3-cyanophenyl)methyl]-1-(2-methoxy-5-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 48657086
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
N-[[3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662965
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (CID 138656526) is 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is COc1cc(N(N)C(=O)N(N)Cc2cccc(C#N)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is LLESJTYYWTVAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-28-18-8-16(5-6-17(18)15-10-23-24-11-15)26(22)19(27)25(21)12-14-4-2-3-13(7-14)9-20/h2-8,10-11H,12,21-22H2,1H3,(H,23,24).
What are the key properties of 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 377.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 138656526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).