(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate

C21H17ClN4O3 — CID 118597244

IUPAC(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
SMILESCn1cc(OC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)cn1
InChIInChI=1S/C21H17ClN4O3/c1-26-12-15(10-24-26)29-21(28)25-19(13-5-3-2-4-6-13)17-11-23-18-9-14(22)7-8-16(18)20(17)27/h2-12,19H,1H3,(H,23,27)(H,25,28)
InChIKeyBQPMHOMMLWNPLN-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.79
Rot. Bonds4

About (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate

(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate (PubChem CID 118597244) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
PubChem CID118597244
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
SMILESCn1cc(OC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)cn1
InChIInChI=1S/C21H17ClN4O3/c1-26-12-15(10-24-26)29-21(28)25-19(13-5-3-2-4-6-13)17-11-23-18-9-14(22)7-8-16(18)20(17)27/h2-12,19H,1H3,(H,23,27)(H,25,28)
InChIKeyBQPMHOMMLWNPLN-UHFFFAOYSA-N
XLogP3.79
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597279
(2-morpholin-4-yl-1,3-thiazol-5-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate
CID 118597198
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyrrolidine-1-carboxamide
CID 123871770
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-3,5-difluorobenzamide
CID 71208128
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 71208528
tert-butyl N-[4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexyl]carbamate
CID 71208469
methyl 4-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoylamino]cyclohexane-1-carboxylate
CID 71208737
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-2-piperidin-1-yl-1,3-thiazole-5-carboxamide
CID 123327721
tert-butyl 3-[[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71208614
6-(4-aminopiperidin-1-yl)-N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]pyridine-3-carboxamide
CID 123500701
N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 123588831
phenyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
CID 101077414

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate?
The IUPAC name of (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate (CID 118597244) is (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate.
What is the SMILES notation for (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate?
The canonical SMILES for (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate is Cn1cc(OC(=O)NC(c2ccccc2)c2c[nH]c3cc(Cl)ccc3c2=O)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate?
The InChIKey is BQPMHOMMLWNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-26-12-15(10-24-26)29-21(28)25-19(13-5-3-2-4-6-13)17-11-23-18-9-14(22)7-8-16(18)20(17)27/h2-12,19H,1H3,(H,23,27)(H,25,28).
What are the key properties of (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate?
(1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate has a molecular weight of 408.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) N-[(7-chloro-4-oxo-1H-quinolin-3-yl)-phenylmethyl]carbamate is sourced from PubChem (CID 118597244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).