[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride

C18H31ClN4O — CID 120933028

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
SMILESCC(C)C1CCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl
InChIInChI=1S/C18H30N4O.ClH/c1-13(2)14-5-4-7-22(8-6-14)18(23)17-11-19-10-16(17)15-9-20-21(3)12-15;/h9,12-14,16-17,19H,4-8,10-11H2,1-3H3;1H/t14?,16-,17+;/m1./s1
InChIKeyYTLQLZHHAUWYRZ-HKTRALOESA-N
MW354.93 g/mol
LogP2.43
Rot. Bonds3

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride (PubChem CID 120933028) has the molecular formula C18H31ClN4O and a molecular weight of 354.93 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
PubChem CID120933028
Molecular FormulaC18H31ClN4O
Molecular Weight354.93 g/mol
Exact Mass354.22
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
SMILESCC(C)C1CCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl
InChIInChI=1S/C18H30N4O.ClH/c1-13(2)14-5-4-7-22(8-6-14)18(23)17-11-19-10-16(17)15-9-20-21(3)12-15;/h9,12-14,16-17,19H,4-8,10-11H2,1-3H3;1H/t14?,16-,17+;/m1./s1
InChIKeyYTLQLZHHAUWYRZ-HKTRALOESA-N
XLogP2.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936219
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
(4-cyclopentyl-1,4-diazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120940658
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 120920826
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride (CID 120933028) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride is CC(C)C1CCCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.Cl.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
The InChIKey is YTLQLZHHAUWYRZ-HKTRALOESA-N. The full InChI is InChI=1S/C18H30N4O.ClH/c1-13(2)14-5-4-7-22(8-6-14)18(23)17-11-19-10-16(17)15-9-20-21(3)12-15;/h9,12-14,16-17,19H,4-8,10-11H2,1-3H3;1H/t14?,16-,17+;/m1./s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride has a molecular weight of 354.93 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120933028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).