N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

C19H23N5O2 — CID 70783659

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C19H23N5O2/c1-13-2-4-14(5-3-13)16-8-23(18(25)10-24-12-20-11-21-24)9-17(16)22-19(26)15-6-7-15/h2-5,11-12,15-17H,6-10H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyGCOSGYOZOFSNHZ-DLBZAZTESA-N
MW353.43 g/mol
LogP1.11
Rot. Bonds5

About N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 70783659) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID70783659
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C19H23N5O2/c1-13-2-4-14(5-3-13)16-8-23(18(25)10-24-12-20-11-21-24)9-17(16)22-19(26)15-6-7-15/h2-5,11-12,15-17H,6-10H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyGCOSGYOZOFSNHZ-DLBZAZTESA-N
XLogP1.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 70783659) is N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc([C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is GCOSGYOZOFSNHZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-2-4-14(5-3-13)16-8-23(18(25)10-24-12-20-11-21-24)9-17(16)22-19(26)15-6-7-15/h2-5,11-12,15-17H,6-10H2,1H3,(H,22,26)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 353.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 70783659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).