N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

C16H25N5O2 — CID 95138070

IUPACN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)NC[C@H](O)CN3CCCCCC3)c12
InChIInChI=1S/C16H25N5O2/c1-19-8-9-21-16(19)14(11-18-21)15(23)17-10-13(22)12-20-6-4-2-3-5-7-20/h8-9,11,13,22H,2-7,10,12H2,1H3,(H,17,23)/t13-/m0/s1
InChIKeyWMCSECOESYYZDP-ZDUSSCGKSA-N
MW319.41 g/mol
LogP0.64
Rot. Bonds5

About N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 95138070) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID95138070
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)NC[C@H](O)CN3CCCCCC3)c12
InChIInChI=1S/C16H25N5O2/c1-19-8-9-21-16(19)14(11-18-21)15(23)17-10-13(22)12-20-6-4-2-3-5-7-20/h8-9,11,13,22H,2-7,10,12H2,1H3,(H,17,23)/t13-/m0/s1
InChIKeyWMCSECOESYYZDP-ZDUSSCGKSA-N
XLogP0.64
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The IUPAC name of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 95138070) is N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.
What is the SMILES notation for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The canonical SMILES for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is Cn1ccn2ncc(C(=O)NC[C@H](O)CN3CCCCCC3)c12.
What is the InChIKey of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is WMCSECOESYYZDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19-8-9-21-16(19)14(11-18-21)15(23)17-10-13(22)12-20-6-4-2-3-5-7-20/h8-9,11,13,22H,2-7,10,12H2,1H3,(H,17,23)/t13-/m0/s1.
What are the key properties of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 95138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).