N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide

C16H21ClN4O — CID 119571092

IUPACN-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H21ClN4O/c1-3-16(4-2,11-18)20-15(22)12-9-19-21(10-12)14-7-5-6-13(17)8-14/h5-10H,3-4,11,18H2,1-2H3,(H,20,22)
InChIKeyFIEJWBNMEHIOSJ-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.77
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 119571092) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide
PubChem CID119571092
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H21ClN4O/c1-3-16(4-2,11-18)20-15(22)12-9-19-21(10-12)14-7-5-6-13(17)8-14/h5-10H,3-4,11,18H2,1-2H3,(H,20,22)
InChIKeyFIEJWBNMEHIOSJ-UHFFFAOYSA-N
XLogP2.77
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide (CID 119571092) is N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide is CCC(CC)(CN)NC(=O)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is FIEJWBNMEHIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-3-16(4-2,11-18)20-15(22)12-9-19-21(10-12)14-7-5-6-13(17)8-14/h5-10H,3-4,11,18H2,1-2H3,(H,20,22).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 320.82 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119571092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).