(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide

C18H25N5O2 — CID 25460541

IUPAC(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@H](O)[C@@H](N(C)Cc2cnn(C)c2)C1
InChIInChI=1S/C18H25N5O2/c1-13-6-4-5-7-15(13)20-18(25)23-11-16(17(24)12-23)21(2)9-14-8-19-22(3)10-14/h4-8,10,16-17,24H,9,11-12H2,1-3H3,(H,20,25)/t16-,17-/m0/s1
InChIKeyZXYCPYWRKWEVLO-IRXDYDNUSA-N
MW343.43 g/mol
LogP1.44
Rot. Bonds4

About (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide

(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 25460541) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID25460541
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1C[C@H](O)[C@@H](N(C)Cc2cnn(C)c2)C1
InChIInChI=1S/C18H25N5O2/c1-13-6-4-5-7-15(13)20-18(25)23-11-16(17(24)12-23)21(2)9-14-8-19-22(3)10-14/h4-8,10,16-17,24H,9,11-12H2,1-3H3,(H,20,25)/t16-,17-/m0/s1
InChIKeyZXYCPYWRKWEVLO-IRXDYDNUSA-N
XLogP1.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide (CID 25460541) is (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide is Cc1ccccc1NC(=O)N1C[C@H](O)[C@@H](N(C)Cc2cnn(C)c2)C1.
What is the InChIKey of (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is ZXYCPYWRKWEVLO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-6-4-5-7-15(13)20-18(25)23-11-16(17(24)12-23)21(2)9-14-8-19-22(3)10-14/h4-8,10,16-17,24H,9,11-12H2,1-3H3,(H,20,25)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide?
(3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 25460541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).