(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride

C16H31Cl2N5O — CID 120939840

IUPAC(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCN(CC)CC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C16H29N5O.2ClH/c1-5-21(6-2)10-12(3)19-16(22)15-9-17-8-14(15)13-7-18-20(4)11-13;;/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3,(H,19,22);2*1H/t12?,14-,15+;;/m1../s1
InChIKeyVVQYPPAITKVAQE-FOXNKUOPSA-N
MW380.36 g/mol
LogP1.41
Rot. Bonds7

About (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120939840) has the molecular formula C16H31Cl2N5O and a molecular weight of 380.36 g/mol. Its IUPAC name is (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120939840
Molecular FormulaC16H31Cl2N5O
Molecular Weight380.36 g/mol
Exact Mass379.19
IUPAC Name(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCCN(CC)CC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C16H29N5O.2ClH/c1-5-21(6-2)10-12(3)19-16(22)15-9-17-8-14(15)13-7-18-20(4)11-13;;/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3,(H,19,22);2*1H/t12?,14-,15+;;/m1../s1
InChIKeyVVQYPPAITKVAQE-FOXNKUOPSA-N
XLogP1.41
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[1-(2-methoxyethoxy)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935148
(3R,4S)-N-(4-methoxy-4-methylpentan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935022
(3R,4S)-N-[1-(4-bromophenyl)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925807
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 120934239
(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120939840) is (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is CCN(CC)CC(C)NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is VVQYPPAITKVAQE-FOXNKUOPSA-N. The full InChI is InChI=1S/C16H29N5O.2ClH/c1-5-21(6-2)10-12(3)19-16(22)15-9-17-8-14(15)13-7-18-20(4)11-13;;/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3,(H,19,22);2*1H/t12?,14-,15+;;/m1../s1.
What are the key properties of (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 380.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).