(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride

C17H29ClN4O2 — CID 155939781

IUPAC(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C)n(CC2(CNC(=O)[C@H]3CC[C@@H](O)[C@H](N)C3)CC2)n1.Cl
InChIInChI=1S/C17H28N4O2.ClH/c1-11-7-12(2)21(20-11)10-17(5-6-17)9-19-16(23)13-3-4-15(22)14(18)8-13;/h7,13-15,22H,3-6,8-10,18H2,1-2H3,(H,19,23);1H/t13-,14+,15+;/m0./s1
InChIKeySXNZOAFFFKOMTI-ONAKXNSWSA-N
MW356.90 g/mol
LogP1.31
Rot. Bonds5

About (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride (PubChem CID 155939781) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
PubChem CID155939781
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC Name(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCc1cc(C)n(CC2(CNC(=O)[C@H]3CC[C@@H](O)[C@H](N)C3)CC2)n1.Cl
InChIInChI=1S/C17H28N4O2.ClH/c1-11-7-12(2)21(20-11)10-17(5-6-17)9-19-16(23)13-3-4-15(22)14(18)8-13;/h7,13-15,22H,3-6,8-10,18H2,1-2H3,(H,19,23);1H/t13-,14+,15+;/m0./s1
InChIKeySXNZOAFFFKOMTI-ONAKXNSWSA-N
XLogP1.31
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154571566
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155497144
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 115737976
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 77086345
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 77080131
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 131897807
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 74241544
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-3-phenyl-3-pyridin-2-ylpropanamide
CID 72930030
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,3-dimethylindole-2-carboxamide
CID 77081747
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 74230830
2-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methylamino]-5,6-dimethylpyridine-3-carboxamide
CID 134707248

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride (CID 155939781) is (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride is Cc1cc(C)n(CC2(CNC(=O)[C@H]3CC[C@@H](O)[C@H](N)C3)CC2)n1.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
The InChIKey is SXNZOAFFFKOMTI-ONAKXNSWSA-N. The full InChI is InChI=1S/C17H28N4O2.ClH/c1-11-7-12(2)21(20-11)10-17(5-6-17)9-19-16(23)13-3-4-15(22)14(18)8-13;/h7,13-15,22H,3-6,8-10,18H2,1-2H3,(H,19,23);1H/t13-,14+,15+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride has a molecular weight of 356.90 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155939781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).