N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide

C18H21ClN4O3 — CID 171539850

IUPACN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1cn[nH]c1C1CCCCO1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c19-12-5-3-4-11(8-12)14(9-16(20)24)22-18(25)13-10-21-23-17(13)15-6-1-2-7-26-15/h3-5,8,10,14-15H,1-2,6-7,9H2,(H2,20,24)(H,21,23)(H,22,25)/t14-,15?/m0/s1
InChIKeyROZKEMXDHPOZAA-MLCCFXAWSA-N
MW376.84 g/mol
LogP2.65
Rot. Bonds6

About N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide (PubChem CID 171539850) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
PubChem CID171539850
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)C[C@H](NC(=O)c1cn[nH]c1C1CCCCO1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c19-12-5-3-4-11(8-12)14(9-16(20)24)22-18(25)13-10-21-23-17(13)15-6-1-2-7-26-15/h3-5,8,10,14-15H,1-2,6-7,9H2,(H2,20,24)(H,21,23)(H,22,25)/t14-,15?/m0/s1
InChIKeyROZKEMXDHPOZAA-MLCCFXAWSA-N
XLogP2.65
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide (CID 171539850) is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide is NC(=O)C[C@H](NC(=O)c1cn[nH]c1C1CCCCO1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is ROZKEMXDHPOZAA-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-12-5-3-4-11(8-12)14(9-16(20)24)22-18(25)13-10-21-23-17(13)15-6-1-2-7-26-15/h3-5,8,10,14-15H,1-2,6-7,9H2,(H2,20,24)(H,21,23)(H,22,25)/t14-,15?/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide?
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171539850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).