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

C19H17ClN4O3 — CID 66928695

IUPAC(2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate
SMILESCC(=O)c1cccc(Cn2cc(NC(=O)OCc3ccccc3Cl)cn2)n1
InChIInChI=1S/C19H17ClN4O3/c1-13(25)18-8-4-6-15(22-18)10-24-11-16(9-21-24)23-19(26)27-12-14-5-2-3-7-17(14)20/h2-9,11H,10,12H2,1H3,(H,23,26)
InChIKeyPFTRSXVAVYLKFS-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.93
Rot. Bonds6

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

(2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate (PubChem CID 66928695) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate
PubChem CID66928695
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name(2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate
SMILESCC(=O)c1cccc(Cn2cc(NC(=O)OCc3ccccc3Cl)cn2)n1
InChIInChI=1S/C19H17ClN4O3/c1-13(25)18-8-4-6-15(22-18)10-24-11-16(9-21-24)23-19(26)27-12-14-5-2-3-7-17(14)20/h2-9,11H,10,12H2,1H3,(H,23,26)
InChIKeyPFTRSXVAVYLKFS-UHFFFAOYSA-N
XLogP3.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate (CID 66928695) is (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate is CC(=O)c1cccc(Cn2cc(NC(=O)OCc3ccccc3Cl)cn2)n1.
What is the InChIKey of (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate?
The InChIKey is PFTRSXVAVYLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-13(25)18-8-4-6-15(22-18)10-24-11-16(9-21-24)23-19(26)27-12-14-5-2-3-7-17(14)20/h2-9,11H,10,12H2,1H3,(H,23,26).
What are the key properties of (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate?
(2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate has a molecular weight of 384.82 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[1-[(6-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).