(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H25N7O — CID 131687578

IUPAC(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCn1nccc1C(=O)N1CCCn2nnc(CN3CCCCC3)c2C1
InChIInChI=1S/C17H25N7O/c1-21-15(6-7-18-21)17(25)23-10-5-11-24-16(13-23)14(19-20-24)12-22-8-3-2-4-9-22/h6-7H,2-5,8-13H2,1H3
InChIKeyPNARYRDZJQYUHM-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.04
Rot. Bonds3

About (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 131687578) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID131687578
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCn1nccc1C(=O)N1CCCn2nnc(CN3CCCCC3)c2C1
InChIInChI=1S/C17H25N7O/c1-21-15(6-7-18-21)17(25)23-10-5-11-24-16(13-23)14(19-20-24)12-22-8-3-2-4-9-22/h6-7H,2-5,8-13H2,1H3
InChIKeyPNARYRDZJQYUHM-UHFFFAOYSA-N
XLogP1.04
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
(4-chlorophenyl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857316
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95750139
N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155856334
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119379296
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 61297196
[4-(dibenzofuran-4-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138387348
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
(2-methylpyrazol-3-yl)-piperazin-1-ylmethanone;dihydrochloride
CID 126965683
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 131687578) is (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is Cn1nccc1C(=O)N1CCCn2nnc(CN3CCCCC3)c2C1.
What is the InChIKey of (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is PNARYRDZJQYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-21-15(6-7-18-21)17(25)23-10-5-11-24-16(13-23)14(19-20-24)12-22-8-3-2-4-9-22/h6-7H,2-5,8-13H2,1H3.
What are the key properties of (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 343.44 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 131687578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).