(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide

C18H32N6O — CID 97392122

IUPAC(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H32N6O/c1-14(2)20-18(25)24-6-5-16(23-9-7-21(3)8-10-23)17(24)11-15-12-19-22(4)13-15/h12-14,16-17H,5-11H2,1-4H3,(H,20,25)/t16-,17+/m1/s1
InChIKeyUAAIHPVDNTZNMU-SJORKVTESA-N
MW348.50 g/mol
LogP0.77
Rot. Bonds4

About (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide

(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 97392122) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID97392122
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H32N6O/c1-14(2)20-18(25)24-6-5-16(23-9-7-21(3)8-10-23)17(24)11-15-12-19-22(4)13-15/h12-14,16-17H,5-11H2,1-4H3,(H,20,25)/t16-,17+/m1/s1
InChIKeyUAAIHPVDNTZNMU-SJORKVTESA-N
XLogP0.77
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
CID 97392121
furan-2-yl-[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 125215138
[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97471026
2-(1-methylpyrazol-4-yl)-N-propan-2-ylacetamide
CID 130716283
4-[(2R,3S)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine
CID 124817489
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 131689990
1-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 121407190
4-[(2R,3S)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine
CID 125192278
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97384245
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
(2S)-2-(2-methylpropyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 97080755

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide (CID 97392122) is (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide is CC(C)NC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is UAAIHPVDNTZNMU-SJORKVTESA-N. The full InChI is InChI=1S/C18H32N6O/c1-14(2)20-18(25)24-6-5-16(23-9-7-21(3)8-10-23)17(24)11-15-12-19-22(4)13-15/h12-14,16-17H,5-11H2,1-4H3,(H,20,25)/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide?
(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 97392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).