1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

C22H22N6O — CID 75203469

IUPAC1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1
InChIInChI=1S/C22H22N6O/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29)/t17-/m0/s1
InChIKeyPSMVSSUFZISAAW-KRWDZBQOSA-N
MW386.46 g/mol
LogP2.84
Rot. Bonds4

About 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 75203469) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID75203469
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1
InChIInChI=1S/C22H22N6O/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29)/t17-/m0/s1
InChIKeyPSMVSSUFZISAAW-KRWDZBQOSA-N
XLogP2.84
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (CID 75203469) is 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)n1.
What is the InChIKey of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is PSMVSSUFZISAAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O/c1-16-5-2-3-6-19(16)28-13-9-18(25-28)22(29)24-17-8-12-27(15-17)21-20-7-4-11-26(20)14-10-23-21/h2-7,9-11,13-14,17H,8,12,15H2,1H3,(H,24,29)/t17-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 75203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).