N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide

C18H19F2N7O2 — CID 131915542

IUPACN-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C18H19F2N7O2/c19-16(20)14-8-15(23-22-14)17(28)21-9-10-3-5-27(6-4-10)18(29)11-1-2-12-13(7-11)25-26-24-12/h1-2,7-8,10,16H,3-6,9H2,(H,21,28)(H,22,23)(H,24,25,26)
InChIKeyJKCGUJAGMFMHSY-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.90
Rot. Bonds5

About N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide

N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 131915542) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID131915542
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC NameN-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCC1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C18H19F2N7O2/c19-16(20)14-8-15(23-22-14)17(28)21-9-10-3-5-27(6-4-10)18(29)11-1-2-12-13(7-11)25-26-24-12/h1-2,7-8,10,16H,3-6,9H2,(H,21,28)(H,22,23)(H,24,25,26)
InChIKeyJKCGUJAGMFMHSY-UHFFFAOYSA-N
XLogP1.90
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 131919670
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
5-(difluoromethyl)-N-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 126449062
tert-butyl (3R)-3-[[[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 155957953
4-fluoro-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 121108538
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
5-(difluoromethyl)-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 165425531
N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide (CID 131915542) is N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide is O=C(NCC1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1)c1cc(C(F)F)[nH]n1.
What is the InChIKey of N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JKCGUJAGMFMHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c19-16(20)14-8-15(23-22-14)17(28)21-9-10-3-5-27(6-4-10)18(29)11-1-2-12-13(7-11)25-26-24-12/h1-2,7-8,10,16H,3-6,9H2,(H,21,28)(H,22,23)(H,24,25,26).
What are the key properties of N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide?
N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-5-(difluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 131915542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).