(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide

C12H18ClN5O2 — CID 99928700

IUPAC(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide
SMILESCC[C@]1(C(N)=O)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C12H18ClN5O2/c1-2-12(11(15)20)4-3-5-18(6-12)10(19)8-7(13)9(14)17-16-8/h2-6H2,1H3,(H2,15,20)(H3,14,16,17)/t12-/m0/s1
InChIKeyHPJFBPTXRUCPER-LBPRGKRZSA-N
MW299.76 g/mol
LogP0.76
Rot. Bonds3

About (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide

(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide (PubChem CID 99928700) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide
PubChem CID99928700
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide
SMILESCC[C@]1(C(N)=O)CCCN(C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C12H18ClN5O2/c1-2-12(11(15)20)4-3-5-18(6-12)10(19)8-7(13)9(14)17-16-8/h2-6H2,1H3,(H2,15,20)(H3,14,16,17)/t12-/m0/s1
InChIKeyHPJFBPTXRUCPER-LBPRGKRZSA-N
XLogP0.76
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.76
H-Bond Donors ≤ 53
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-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide (CID 99928700) is (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide is CC[C@]1(C(N)=O)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-ethylpiperidine-3-carboxamide?
The InChIKey is HPJFBPTXRUCPER-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-2-12(11(15)20)4-3-5-18(6-12)10(19)8-7(13)9(14)17-16-8/h2-6H2,1H3,(H2,15,20)(H3,14,16,17)/t12-/m0/s1.
What are the key properties of (3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide?
(3S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-3-ethylpiperidine-3-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 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-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 99928700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).