N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide

C19H16ClFN4O2 — CID 155947641

IUPACN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H16ClFN4O2/c20-14-8-12(6-7-15(14)21)18-13(10-23-25-18)19(27)24-16(9-17(22)26)11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1
InChIKeyOYCMWUMEKFDPRX-INIZCTEOSA-N
MW386.81 g/mol
LogP3.22
Rot. Bonds6

About N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide

N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 155947641) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID155947641
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC NameN-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H16ClFN4O2/c20-14-8-12(6-7-15(14)21)18-13(10-23-25-18)19(27)24-16(9-17(22)26)11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1
InChIKeyOYCMWUMEKFDPRX-INIZCTEOSA-N
XLogP3.22
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 155947641) is N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide is NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is OYCMWUMEKFDPRX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c20-14-8-12(6-7-15(14)21)18-13(10-23-25-18)19(27)24-16(9-17(22)26)11-4-2-1-3-5-11/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(3-chloro-4-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 155947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).