3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide

C21H25N7O2 — CID 176895440

IUPAC3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1cc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cnc2N)n[nH]1
InChIInChI=1S/C21H25N7O2/c22-20-19(16-12-17(21(23)29)27-26-16)25-18(13-24-20)14-4-6-15(7-5-14)30-11-3-10-28-8-1-2-9-28/h4-7,12-13H,1-3,8-11H2,(H2,22,24)(H2,23,29)(H,26,27)
InChIKeyIQVQNRACDDKDAR-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.08
Rot. Bonds8

About 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide

3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 176895440) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID176895440
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1cc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cnc2N)n[nH]1
InChIInChI=1S/C21H25N7O2/c22-20-19(16-12-17(21(23)29)27-26-16)25-18(13-24-20)14-4-6-15(7-5-14)30-11-3-10-28-8-1-2-9-28/h4-7,12-13H,1-3,8-11H2,(H2,22,24)(H2,23,29)(H,26,27)
InChIKeyIQVQNRACDDKDAR-UHFFFAOYSA-N
XLogP2.08
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
5-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-1H-pyridazin-6-one
CID 59651971
5-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 22326855
N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70712358
2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
CID 163198870
3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 70721553
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
2-methyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyridazin-3-one
CID 143618011
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide (CID 176895440) is 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide is NC(=O)c1cc(-c2nc(-c3ccc(OCCCN4CCCC4)cc3)cnc2N)n[nH]1.
What is the InChIKey of 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is IQVQNRACDDKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c22-20-19(16-12-17(21(23)29)27-26-16)25-18(13-24-20)14-4-6-15(7-5-14)30-11-3-10-28-8-1-2-9-28/h4-7,12-13H,1-3,8-11H2,(H2,22,24)(H2,23,29)(H,26,27).
What are the key properties of 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide?
3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazin-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 176895440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).