(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H22N6O — CID 120949915

IUPAC(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2ccc3cn[nH]c3c2)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N6O/c1-19-18(25)16-11-24(10-15(16)14-7-21-23(2)9-14)8-12-3-4-13-6-20-22-17(13)5-12/h3-7,9,15-16H,8,10-11H2,1-2H3,(H,19,25)(H,20,22)/t15-,16+/m1/s1
InChIKeyLWDMNHWZXKKYDO-CVEARBPZSA-N
MW338.42 g/mol
LogP1.26
Rot. Bonds4

About (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120949915) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120949915
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2ccc3cn[nH]c3c2)C[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H22N6O/c1-19-18(25)16-11-24(10-15(16)14-7-21-23(2)9-14)8-12-3-4-13-6-20-22-17(13)5-12/h3-7,9,15-16H,8,10-11H2,1-2H3,(H,19,25)(H,20,22)/t15-,16+/m1/s1
InChIKeyLWDMNHWZXKKYDO-CVEARBPZSA-N
XLogP1.26
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(furan-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949908
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-methylquinolin-6-yl)methyl]pyrrolidine-3-carboxamide
CID 154801731
(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963542
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3R,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 154737467
N-[[4-(1H-indazol-6-ylmethyl)morpholin-2-yl]methyl]acetamide
CID 126777380
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 136519416
(1R)-1-[(3S)-1-(1H-indazol-6-ylmethyl)piperidin-3-yl]ethanol
CID 99640635
1-benzyl-4-(3-chlorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117073630
N-(1H-indazol-6-ylmethyl)-2,2-dimethylpropanamide
CID 110470760
[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581535

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120949915) is (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CN(Cc2ccc3cn[nH]c3c2)C[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is LWDMNHWZXKKYDO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N6O/c1-19-18(25)16-11-24(10-15(16)14-7-21-23(2)9-14)8-12-3-4-13-6-20-22-17(13)5-12/h3-7,9,15-16H,8,10-11H2,1-2H3,(H,19,25)(H,20,22)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1H-indazol-6-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).