1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea

C22H21N5O — CID 141182269

IUPAC1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2cc[nH]c2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C22H21N5O/c1-2-27-15-20(17-12-13-23-14-17)21(26-27)16-8-10-19(11-9-16)25-22(28)24-18-6-4-3-5-7-18/h3-15,23H,2H2,1H3,(H2,24,25,28)
InChIKeyLNGKOBYBVGYAIQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 141182269) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID141182269
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2cc[nH]c2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C22H21N5O/c1-2-27-15-20(17-12-13-23-14-17)21(26-27)16-8-10-19(11-9-16)25-22(28)24-18-6-4-3-5-7-18/h3-15,23H,2H2,1H3,(H2,24,25,28)
InChIKeyLNGKOBYBVGYAIQ-UHFFFAOYSA-N
XLogP5.21
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
CID 58980040
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
CID 66547839
ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate
CID 58980064
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(3-methylphenyl)urea;sulfur dioxide
CID 161462862
1-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888684
1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
CID 59703326
1-[3-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
CID 25025889
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methoxyphenyl)urea
CID 88948710
N-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]pyrrolidine-1-carboxamide
CID 58980061
N-[3-[5-(benzenesulfonyl)-4-[1-ethyl-3-[4-(ethylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
CID 90703597
1-[4-[1-(1,2-dihydroxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
CID 58980009
methyl N-[4-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethylpyrazol-3-yl]phenyl]carbamate
CID 70964916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 141182269) is 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2cc[nH]c2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is LNGKOBYBVGYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-27-15-20(17-12-13-23-14-17)21(26-27)16-8-10-19(11-9-16)25-22(28)24-18-6-4-3-5-7-18/h3-15,23H,2H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 371.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 141182269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).