1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea

C12H12N6O — CID 79529561

IUPAC1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCc2cn[nH]c2N)c1
InChIInChI=1S/C12H12N6O/c13-5-8-2-1-3-10(4-8)17-12(19)15-6-9-7-16-18-11(9)14/h1-4,7H,6H2,(H3,14,16,18)(H2,15,17,19)
InChIKeyPJPIAORIZIGZNU-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.19
Rot. Bonds3

About 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea (PubChem CID 79529561) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
PubChem CID79529561
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCc2cn[nH]c2N)c1
InChIInChI=1S/C12H12N6O/c13-5-8-2-1-3-10(4-8)17-12(19)15-6-9-7-16-18-11(9)14/h1-4,7H,6H2,(H3,14,16,18)(H2,15,17,19)
InChIKeyPJPIAORIZIGZNU-UHFFFAOYSA-N
XLogP1.19
TPSA119.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 79531349
1-[(2-amino-3,5-dibromophenyl)methyl]-3-(3-cyanophenyl)urea
CID 166333802
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea
CID 79529401
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
CID 47070336
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea (CID 79529561) is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCc2cn[nH]c2N)c1.
What is the InChIKey of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea?
The InChIKey is PJPIAORIZIGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-5-8-2-1-3-10(4-8)17-12(19)15-6-9-7-16-18-11(9)14/h1-4,7H,6H2,(H3,14,16,18)(H2,15,17,19).
What are the key properties of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea?
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea has a molecular weight of 256.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 79529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).