(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile

C11H14ClN5O — CID 99934652

IUPAC(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C11H14ClN5O/c1-11(5-13)3-2-4-17(6-11)10(18)8-7(12)9(14)16-15-8/h2-4,6H2,1H3,(H3,14,15,16)/t11-/m1/s1
InChIKeyDFJOEUJVCKPBKD-LLVKDONJSA-N
MW267.72 g/mol
LogP1.41
Rot. Bonds1

About (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile

(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile (PubChem CID 99934652) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile
PubChem CID99934652
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C11H14ClN5O/c1-11(5-13)3-2-4-17(6-11)10(18)8-7(12)9(14)16-15-8/h2-4,6H2,1H3,(H3,14,15,16)/t11-/m1/s1
InChIKeyDFJOEUJVCKPBKD-LLVKDONJSA-N
XLogP1.41
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile?
The IUPAC name of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile (CID 99934652) is (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile is C[C@]1(C#N)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1.
What is the InChIKey of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile?
The InChIKey is DFJOEUJVCKPBKD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-11(5-13)3-2-4-17(6-11)10(18)8-7(12)9(14)16-15-8/h2-4,6H2,1H3,(H3,14,15,16)/t11-/m1/s1.
What are the key properties of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile?
(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile has a molecular weight of 267.72 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 99934652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).