1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea

C17H20ClN5O2 — CID 118765235

IUPAC1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea
SMILESCc1cnn(Cc2ccc(Cl)cc2)c1NC(=O)NC1CCCNC1=O
InChIInChI=1S/C17H20ClN5O2/c1-11-9-20-23(10-12-4-6-13(18)7-5-12)15(11)22-17(25)21-14-3-2-8-19-16(14)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,24)(H2,21,22,25)
InChIKeyYTESBPDZKGONBD-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.29
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea

1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea (PubChem CID 118765235) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea
PubChem CID118765235
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea
SMILESCc1cnn(Cc2ccc(Cl)cc2)c1NC(=O)NC1CCCNC1=O
InChIInChI=1S/C17H20ClN5O2/c1-11-9-20-23(10-12-4-6-13(18)7-5-12)15(11)22-17(25)21-14-3-2-8-19-16(14)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,24)(H2,21,22,25)
InChIKeyYTESBPDZKGONBD-UHFFFAOYSA-N
XLogP2.29
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea (CID 118765235) is 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea is Cc1cnn(Cc2ccc(Cl)cc2)c1NC(=O)NC1CCCNC1=O.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea?
The InChIKey is YTESBPDZKGONBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-11-9-20-23(10-12-4-6-13(18)7-5-12)15(11)22-17(25)21-14-3-2-8-19-16(14)24/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,24)(H2,21,22,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea?
1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea has a molecular weight of 361.83 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-oxopiperidin-3-yl)urea is sourced from PubChem (CID 118765235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).