N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H19ClN4O2 — CID 71982779

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N1CCCC1CO
InChIInChI=1S/C16H19ClN4O2/c17-13-5-3-12(4-6-13)9-20-10-14(8-18-20)19-16(23)21-7-1-2-15(21)11-22/h3-6,8,10,15,22H,1-2,7,9,11H2,(H,19,23)
InChIKeyJCHGMEPGDKVSJV-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.57
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 71982779) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID71982779
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N1CCCC1CO
InChIInChI=1S/C16H19ClN4O2/c17-13-5-3-12(4-6-13)9-20-10-14(8-18-20)19-16(23)21-7-1-2-15(21)11-22/h3-6,8,10,15,22H,1-2,7,9,11H2,(H,19,23)
InChIKeyJCHGMEPGDKVSJV-UHFFFAOYSA-N
XLogP2.57
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 71982779) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)N1CCCC1CO.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is JCHGMEPGDKVSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c17-13-5-3-12(4-6-13)9-20-10-14(8-18-20)19-16(23)21-7-1-2-15(21)11-22/h3-6,8,10,15,22H,1-2,7,9,11H2,(H,19,23).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71982779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).