3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

C19H20ClN7O2 — CID 155212378

IUPAC3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Cl)cc(Cn2cc(NC(=O)c3nccnc3N)cn2)c1
InChIInChI=1S/C19H20ClN7O2/c1-11(2)25-18(28)13-5-12(6-14(20)7-13)9-27-10-15(8-24-27)26-19(29)16-17(21)23-4-3-22-16/h3-8,10-11H,9H2,1-2H3,(H2,21,23)(H,25,28)(H,26,29)
InChIKeyQAEKDDJTLJIODR-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.35
Rot. Bonds6

About 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 155212378) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID155212378
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Cl)cc(Cn2cc(NC(=O)c3nccnc3N)cn2)c1
InChIInChI=1S/C19H20ClN7O2/c1-11(2)25-18(28)13-5-12(6-14(20)7-13)9-27-10-15(8-24-27)26-19(29)16-17(21)23-4-3-22-16/h3-8,10-11H,9H2,1-2H3,(H2,21,23)(H,25,28)(H,26,29)
InChIKeyQAEKDDJTLJIODR-UHFFFAOYSA-N
XLogP2.35
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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3-amino-N-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 155212378) is 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(C)NC(=O)c1cc(Cl)cc(Cn2cc(NC(=O)c3nccnc3N)cn2)c1.
What is the InChIKey of 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is QAEKDDJTLJIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-11(2)25-18(28)13-5-12(6-14(20)7-13)9-27-10-15(8-24-27)26-19(29)16-17(21)23-4-3-22-16/h3-8,10-11H,9H2,1-2H3,(H2,21,23)(H,25,28)(H,26,29).
What are the key properties of 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?
3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155212378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).