1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea

C28H22ClN5O2 — CID 155516307

IUPAC1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccccc4)c3)cc2-c2ccncc2)cc1Cl
InChIInChI=1S/C28H22ClN5O2/c1-36-26-11-10-20(16-25(26)29)27-24(19-12-14-30-15-13-19)18-34(33-27)23-9-5-8-22(17-23)32-28(35)31-21-6-3-2-4-7-21/h2-18H,1H3,(H2,31,32,35)
InChIKeyBQRYUJJLGIWONJ-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.91
Rot. Bonds6

About 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea

1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (PubChem CID 155516307) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
PubChem CID155516307
Molecular FormulaC28H22ClN5O2
Molecular Weight495.97 g/mol
Exact Mass495.15
IUPAC Name1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccccc4)c3)cc2-c2ccncc2)cc1Cl
InChIInChI=1S/C28H22ClN5O2/c1-36-26-11-10-20(16-25(26)29)27-24(19-12-14-30-15-13-19)18-34(33-27)23-9-5-8-22(17-23)32-28(35)31-21-6-3-2-4-7-21/h2-18H,1H3,(H2,31,32,35)
InChIKeyBQRYUJJLGIWONJ-UHFFFAOYSA-N
XLogP6.91
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (CID 155516307) is 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccccc4)c3)cc2-c2ccncc2)cc1Cl.
What is the InChIKey of 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The InChIKey is BQRYUJJLGIWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c1-36-26-11-10-20(16-25(26)29)27-24(19-12-14-30-15-13-19)18-34(33-27)23-9-5-8-22(17-23)32-28(35)31-21-6-3-2-4-7-21/h2-18H,1H3,(H2,31,32,35).
What are the key properties of 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea has a molecular weight of 495.97 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 155516307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).