1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea

C30H28N6O2 — CID 155805860

IUPAC1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C30H28N6O2/c1-38-26-14-8-9-23(19-26)29-27(21-36(35-29)25-12-6-3-7-13-25)22-15-16-31-28(20-22)32-17-18-33-30(37)34-24-10-4-2-5-11-24/h2-16,19-21H,17-18H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyXADOJRRSGSECEX-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.84
Rot. Bonds9

About 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea

1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea (PubChem CID 155805860) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea
PubChem CID155805860
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C30H28N6O2/c1-38-26-14-8-9-23(19-26)29-27(21-36(35-29)25-12-6-3-7-13-25)22-15-16-31-28(20-22)32-17-18-33-30(37)34-24-10-4-2-5-11-24/h2-16,19-21H,17-18H2,1H3,(H,31,32)(H2,33,34,37)
InChIKeyXADOJRRSGSECEX-UHFFFAOYSA-N
XLogP5.84
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.84
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-(1-(2,3-Dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo(2,3-b)pyridin-4-yl)-1H-pyrazol-3-yl)-2-imidazolidinone
CID 11223423
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 25138075
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143
2-[5-(4-methoxyphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 134143802
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602949
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539410
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea (CID 155805860) is 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)Nc3ccccc3)c2)c1.
What is the InChIKey of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea?
The InChIKey is XADOJRRSGSECEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-38-26-14-8-9-23(19-26)29-27(21-36(35-29)25-12-6-3-7-13-25)22-15-16-31-28(20-22)32-17-18-33-30(37)34-24-10-4-2-5-11-24/h2-16,19-21H,17-18H2,1H3,(H,31,32)(H2,33,34,37).
What are the key properties of 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea?
1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea has a molecular weight of 504.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-phenylurea is sourced from PubChem (CID 155805860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).