1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C16H14ClN5O3S — CID 135223222

IUPAC1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H14ClN5O3S/c17-12-1-6-15(18-10-12)26(24,25)14-4-2-13(3-5-14)22-16(23)19-7-11-8-20-21-9-11/h1-6,8-10H,7H2,(H,20,21)(H2,19,22,23)
InChIKeyVYIZVBGPGAQAGE-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223222) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223222
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C16H14ClN5O3S/c17-12-1-6-15(18-10-12)26(24,25)14-4-2-13(3-5-14)22-16(23)19-7-11-8-20-21-9-11/h1-6,8-10H,7H2,(H,20,21)(H2,19,22,23)
InChIKeyVYIZVBGPGAQAGE-UHFFFAOYSA-N
XLogP2.61
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560
Nampt activator-2
CID 135223401
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
3-[4-(1-propyl-1H-pyrazole-4-sulfonyl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610155
1-(4-{[3-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66613390
1-(4-{[4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66613925
US11452717, Example 449
CID 135222655
US11452717, Example 308
CID 135223331
US11452717, Example 309
CID 135223436
3-(4-{[3-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66614230
US11452717, Example 473
CID 135222596
US11452717, Example 446
CID 135222875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223222) is 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is VYIZVBGPGAQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c17-12-1-6-15(18-10-12)26(24,25)14-4-2-13(3-5-14)22-16(23)19-7-11-8-20-21-9-11/h1-6,8-10H,7H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 391.84 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-pyridinyl)sulfonyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).