(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate

C24H20ClN5O3 — CID 118146925

IUPAC(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate
SMILESCc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)OCc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C24H20ClN5O3/c1-16-9-10-19(12-26-16)28-23(31)17-6-4-7-21(11-17)30-14-20(13-27-30)29-24(32)33-15-18-5-2-3-8-22(18)25/h2-14H,15H2,1H3,(H,28,31)(H,29,32)
InChIKeyQNCSFOQSJPCBGY-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.23
Rot. Bonds6

About (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate

(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate (PubChem CID 118146925) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate
PubChem CID118146925
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC Name(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate
SMILESCc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)OCc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C24H20ClN5O3/c1-16-9-10-19(12-26-16)28-23(31)17-6-4-7-21(11-17)30-14-20(13-27-30)29-24(32)33-15-18-5-2-3-8-22(18)25/h2-14H,15H2,1H3,(H,28,31)(H,29,32)
InChIKeyQNCSFOQSJPCBGY-UHFFFAOYSA-N
XLogP5.23
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate (CID 118146925) is (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate is Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)OCc4ccccc4Cl)cn3)c2)cn1.
What is the InChIKey of (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate?
The InChIKey is QNCSFOQSJPCBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-16-9-10-19(12-26-16)28-23(31)17-6-4-7-21(11-17)30-14-20(13-27-30)29-24(32)33-15-18-5-2-3-8-22(18)25/h2-14H,15H2,1H3,(H,28,31)(H,29,32).
What are the key properties of (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate?
(2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate has a molecular weight of 461.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 118146925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).