N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C16H19FN4O2 — CID 91769208

IUPACN-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H19FN4O2/c17-13-4-1-3-12(7-13)9-18-16(23)20-5-2-6-21-15(10-20)8-14(11-22)19-21/h1,3-4,7-8,22H,2,5-6,9-11H2,(H,18,23)
InChIKeyCCCWWEQMFCSUJT-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.63
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 91769208) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID91769208
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C16H19FN4O2/c17-13-4-1-3-12(7-13)9-18-16(23)20-5-2-6-21-15(10-20)8-14(11-22)19-21/h1,3-4,7-8,22H,2,5-6,9-11H2,(H,18,23)
InChIKeyCCCWWEQMFCSUJT-UHFFFAOYSA-N
XLogP1.63
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-dihydroxyethyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 91772570
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
N-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 70744863
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
N-[(3-fluorophenyl)methyl]-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carboxamide
CID 121019592
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
N,N-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70758361
2-[[(2,3-difluorobenzoyl)amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 72881230
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70781221

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 91769208) is N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is O=C(NCc1cccc(F)c1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is CCCWWEQMFCSUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-13-4-1-3-12(7-13)9-18-16(23)20-5-2-6-21-15(10-20)8-14(11-22)19-21/h1,3-4,7-8,22H,2,5-6,9-11H2,(H,18,23).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 91769208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).