1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea

C22H24N6O2 — CID 38225866

IUPAC1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1
InChIInChI=1S/C22H24N6O2/c1-30-18-10-5-7-16(13-18)15-26-22(29)25-12-6-11-20-19(14-23)21(24)28(27-20)17-8-3-2-4-9-17/h2-5,7-10,13H,6,11-12,15,24H2,1H3,(H2,25,26,29)
InChIKeyRHIXFAXEBNLABN-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.77
Rot. Bonds8

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 38225866) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID38225866
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1
InChIInChI=1S/C22H24N6O2/c1-30-18-10-5-7-16(13-18)15-26-22(29)25-12-6-11-20-19(14-23)21(24)28(27-20)17-8-3-2-4-9-17/h2-5,7-10,13H,6,11-12,15,24H2,1H3,(H2,25,26,29)
InChIKeyRHIXFAXEBNLABN-UHFFFAOYSA-N
XLogP2.77
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 55809256
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
CID 55651365
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 112818265
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410052
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55578067
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 38772311
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-benzyl-3-ethylguanidine
CID 110952988
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea (CID 38225866) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1.
What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is RHIXFAXEBNLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-30-18-10-5-7-16(13-18)15-26-22(29)25-12-6-11-20-19(14-23)21(24)28(27-20)17-8-3-2-4-9-17/h2-5,7-10,13H,6,11-12,15,24H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 404.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 38225866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).