[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride

C18H24Cl2N4O — CID 119409559

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCC(C)(C)n1cc(C(=O)N2CC[C@@H](N)C2)c(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-18(2,3)23-11-14(17(24)22-9-8-12(20)10-22)16(21-23)13-6-4-5-7-15(13)19;/h4-7,11-12H,8-10,20H2,1-3H3;1H/t12-;/m1./s1
InChIKeyAYQMMTSHNYPFDC-UTONKHPSSA-N
MW383.32 g/mol
LogP3.55
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119409559) has the molecular formula C18H24Cl2N4O and a molecular weight of 383.32 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID119409559
Molecular FormulaC18H24Cl2N4O
Molecular Weight383.32 g/mol
Exact Mass382.13
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCC(C)(C)n1cc(C(=O)N2CC[C@@H](N)C2)c(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-18(2,3)23-11-14(17(24)22-9-8-12(20)10-22)16(21-23)13-6-4-5-7-15(13)19;/h4-7,11-12H,8-10,20H2,1-3H3;1H/t12-;/m1./s1
InChIKeyAYQMMTSHNYPFDC-UTONKHPSSA-N
XLogP3.55
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167618
[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 146136492
[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
CID 119596816
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 119410376
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
CID 125134449
[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620567
N-(2-amino-1-cyclopropylethyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119613141
[(3S)-3-aminopyrrolidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71643927
(3-aminopyrrolidin-1-yl)-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644269
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040617

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride (CID 119409559) is [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride is CC(C)(C)n1cc(C(=O)N2CC[C@@H](N)C2)c(-c2ccccc2Cl)n1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is AYQMMTSHNYPFDC-UTONKHPSSA-N. The full InChI is InChI=1S/C18H23ClN4O.ClH/c1-18(2,3)23-11-14(17(24)22-9-8-12(20)10-22)16(21-23)13-6-4-5-7-15(13)19;/h4-7,11-12H,8-10,20H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 383.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119409559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).