(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone

C18H21N7O — CID 39781778

IUPAC(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESCC(C)c1n[nH]c2c1CN(C(=O)c1ccc(Cn3cnnn3)cc1)CC2
InChIInChI=1S/C18H21N7O/c1-12(2)17-15-10-24(8-7-16(15)20-21-17)18(26)14-5-3-13(4-6-14)9-25-11-19-22-23-25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
InChIKeyLUDRUPAZRYQKBW-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.77
Rot. Bonds4

About (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone

(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone (PubChem CID 39781778) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
PubChem CID39781778
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
SMILESCC(C)c1n[nH]c2c1CN(C(=O)c1ccc(Cn3cnnn3)cc1)CC2
InChIInChI=1S/C18H21N7O/c1-12(2)17-15-10-24(8-7-16(15)20-21-17)18(26)14-5-3-13(4-6-14)9-25-11-19-22-23-25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
InChIKeyLUDRUPAZRYQKBW-UHFFFAOYSA-N
XLogP1.77
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2-chloroethyl)benzoyl]-N-[(2R)-2-methylbutyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 93005994
(4-ethylphenyl)-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 91914447
6-[4-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)phenyl]-2-methylpyridazin-3-one
CID 122566176
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 74243754
9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138379907
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155504139
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 56741927
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 25306950
3-(1H-indol-3-yl)-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 50957558
1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-quinazolin-4-yloxyethanone
CID 39834425
(3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 78083993
(2-ethylpyrimidin-5-yl)-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 72869094

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone (CID 39781778) is (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone is CC(C)c1n[nH]c2c1CN(C(=O)c1ccc(Cn3cnnn3)cc1)CC2.
What is the InChIKey of (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is LUDRUPAZRYQKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-12(2)17-15-10-24(8-7-16(15)20-21-17)18(26)14-5-3-13(4-6-14)9-25-11-19-22-23-25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21).
What are the key properties of (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone?
(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 351.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 39781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).