1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

C22H21ClN6O — CID 75203705

IUPAC1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)cc5)n4)C3)c12
InChIInChI=1S/C22H21ClN6O/c1-15-6-10-27-13-9-24-21(20(15)27)28-11-7-17(14-28)25-22(30)19-8-12-29(26-19)18-4-2-16(23)3-5-18/h2-6,8-10,12-13,17H,7,11,14H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyIKOSMPDLTAPQPT-KRWDZBQOSA-N
MW420.90 g/mol
LogP3.49
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 75203705) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID75203705
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)cc5)n4)C3)c12
InChIInChI=1S/C22H21ClN6O/c1-15-6-10-27-13-9-24-21(20(15)27)28-11-7-17(14-28)25-22(30)19-8-12-29(26-19)18-4-2-16(23)3-5-18/h2-6,8-10,12-13,17H,7,11,14H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyIKOSMPDLTAPQPT-KRWDZBQOSA-N
XLogP3.49
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (CID 75203705) is 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)cc5)n4)C3)c12.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is IKOSMPDLTAPQPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15-6-10-27-13-9-24-21(20(15)27)28-11-7-17(14-28)25-22(30)19-8-12-29(26-19)18-4-2-16(23)3-5-18/h2-6,8-10,12-13,17H,7,11,14H2,1H3,(H,25,30)/t17-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 75203705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).