1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

C16H22ClN5O — CID 99714466

IUPAC1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@@H](C)NC(=O)Nc2cc(Cl)ccc2N(C)C)n[nH]1
InChIInChI=1S/C16H22ClN5O/c1-10(7-13-8-11(2)20-21-13)18-16(23)19-14-9-12(17)5-6-15(14)22(3)4/h5-6,8-10H,7H2,1-4H3,(H,20,21)(H2,18,19,23)/t10-/m1/s1
InChIKeyAZSRHGSOPZEQTO-SNVBAGLBSA-N
MW335.84 g/mol
LogP3.19
Rot. Bonds5

About 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (PubChem CID 99714466) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
PubChem CID99714466
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@@H](C)NC(=O)Nc2cc(Cl)ccc2N(C)C)n[nH]1
InChIInChI=1S/C16H22ClN5O/c1-10(7-13-8-11(2)20-21-13)18-16(23)19-14-9-12(17)5-6-15(14)22(3)4/h5-6,8-10H,7H2,1-4H3,(H,20,21)(H2,18,19,23)/t10-/m1/s1
InChIKeyAZSRHGSOPZEQTO-SNVBAGLBSA-N
XLogP3.19
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3,5-difluoro-4-methylsulfanylphenyl)-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The IUPAC name of 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (CID 99714466) is 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The canonical SMILES for 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is Cc1cc(C[C@@H](C)NC(=O)Nc2cc(Cl)ccc2N(C)C)n[nH]1.
What is the InChIKey of 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The InChIKey is AZSRHGSOPZEQTO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-10(7-13-8-11(2)20-21-13)18-16(23)19-14-9-12(17)5-6-15(14)22(3)4/h5-6,8-10H,7H2,1-4H3,(H,20,21)(H2,18,19,23)/t10-/m1/s1.
What are the key properties of 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea has a molecular weight of 335.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is sourced from PubChem (CID 99714466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).