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

C22H22ClFN4O3 — CID 171824787

IUPAC(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)NC(C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyLRYONMOLLCSVSR-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.76
Rot. Bonds6

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

(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate (PubChem CID 171824787) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
PubChem CID171824787
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)NC(C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyLRYONMOLLCSVSR-UHFFFAOYSA-N
XLogP4.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylate
CID 130300183
3-tert-butyl-N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162651361
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
3-(3-chlorophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
CID 71087841
US10793580, Example 48
CID 146216855
US10793580, Example 53
CID 146217075
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
1-(3-(aminomethyl)phenyl)-N-(2-chloro-5-(ethoxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665706
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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate (CID 171824787) is (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate is Cc1nn(C)c(C(=O)NC(C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The InChIKey is LRYONMOLLCSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate has a molecular weight of 444.89 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 171824787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).