1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C21H20ClN7O — CID 90192088

IUPAC1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(Cl)cc4)n3)C2)n1
InChIInChI=1S/C21H20ClN7O/c1-14-11-27-9-2-3-18(27)20(24-14)28-10-8-16(12-28)25-21(30)19-23-13-29(26-19)17-6-4-15(22)5-7-17/h2-7,9,11,13,16H,8,10,12H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyXETXLFMBBBCJDP-INIZCTEOSA-N
MW421.89 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 90192088) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID90192088
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(Cl)cc4)n3)C2)n1
InChIInChI=1S/C21H20ClN7O/c1-14-11-27-9-2-3-18(27)20(24-14)28-10-8-16(12-28)25-21(30)19-23-13-29(26-19)17-6-4-15(22)5-7-17/h2-7,9,11,13,16H,8,10,12H2,1H3,(H,25,30)/t16-/m0/s1
InChIKeyXETXLFMBBBCJDP-INIZCTEOSA-N
XLogP2.89
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 90192088) is 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncn(-c4ccc(Cl)cc4)n3)C2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XETXLFMBBBCJDP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-14-11-27-9-2-3-18(27)20(24-14)28-10-8-16(12-28)25-21(30)19-23-13-29(26-19)17-6-4-15(22)5-7-17/h2-7,9,11,13,16H,8,10,12H2,1H3,(H,25,30)/t16-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90192088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).