(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate

C22H22ClFN4O3 — CID 171824606

IUPAC(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-14-19(24)20(28(3)26-14)21(29)27(2)12-15-6-10-18(11-7-15)25-22(30)31-13-16-4-8-17(23)9-5-16/h4-11H,12-13H2,1-3H3,(H,25,30)
InChIKeyNPCGXKZQFQJCOJ-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.54
Rot. Bonds6

About (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate (PubChem CID 171824606) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
PubChem CID171824606
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-14-19(24)20(28(3)26-14)21(29)27(2)12-15-6-10-18(11-7-15)25-22(30)31-13-16-4-8-17(23)9-5-16/h4-11H,12-13H2,1-3H3,(H,25,30)
InChIKeyNPCGXKZQFQJCOJ-UHFFFAOYSA-N
XLogP4.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68053022
2-[1-[[2-Chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346042
2-[1-[[4-[(2-Chlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68053017
2-[1-[[4-[(2-Chlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 68053024
6-(4-Chlorophenyl)-N-(3-fluoro-4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889752
6-(4-Chlorophenyl)-N-(4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889724
Ethyl 5-[(4-chlorophenyl)methyl]-6-{[(4-fluorophenyl)methyl]carbamoyl}-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279332
Ethyl 5-[2-(4-chlorophenyl)ethyl]-6-{[(4-fluorophenyl)methyl]carbamoyl}-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279333
Ethyl 6-{[(4-chlorophenyl)methyl]carbamoyl}-5-(4-fluorophenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279351
6-(4-chlorophenyl)-N-(4-ethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889728
4-chlorobenzyl (S)-(4-(1-(4-fluoro-1,3-dimethyl-1H-pyrazole-5-carboxamido)eth-yl)phenyl)carbamate
CID 171824042
4-chlorobenzyl (4-((3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171824343

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate (CID 171824606) is (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate is Cc1nn(C)c(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The InChIKey is NPCGXKZQFQJCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-14-19(24)20(28(3)26-14)21(29)27(2)12-15-6-10-18(11-7-15)25-22(30)31-13-16-4-8-17(23)9-5-16/h4-11H,12-13H2,1-3H3,(H,25,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate has a molecular weight of 444.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).