[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone

C16H18F2N4O2 — CID 119487330

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
SMILESNCC1CCN(C(=O)c2cn[nH]c2-c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-12-3-1-2-11(6-12)14-13(8-20-21-14)15(23)22-5-4-10(7-19)9-22/h1-3,6,8,10,16H,4-5,7,9,19H2,(H,20,21)
InChIKeyZFSGJVIDXZOVFP-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.10
Rot. Bonds5

About [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone (PubChem CID 119487330) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
PubChem CID119487330
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
SMILESNCC1CCN(C(=O)c2cn[nH]c2-c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C16H18F2N4O2/c17-16(18)24-12-3-1-2-11(6-12)14-13(8-20-21-14)15(23)22-5-4-10(7-19)9-22/h1-3,6,8,10,16H,4-5,7,9,19H2,(H,20,21)
InChIKeyZFSGJVIDXZOVFP-UHFFFAOYSA-N
XLogP2.10
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
CID 119418809
4-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl]piperazin-2-one
CID 126766706
(4-aminopiperidin-1-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 139023916
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 56872933
N-[2-(aminomethyl)cyclopentyl]-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide;hydrochloride
CID 119605326
[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-[3-(propoxymethyl)pyrrolidin-1-yl]methanone
CID 70726778
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
4-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
CID 56877528
[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-[3-[1-(3-fluorophenyl)triazol-4-yl]azetidin-1-yl]methanone
CID 166358212
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
(4-aminopiperidin-1-yl)-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375417
N-(2-amino-2-methylpropyl)-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 119630747

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone (CID 119487330) is [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone is NCC1CCN(C(=O)c2cn[nH]c2-c2cccc(OC(F)F)c2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
The InChIKey is ZFSGJVIDXZOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-16(18)24-12-3-1-2-11(6-12)14-13(8-20-21-14)15(23)22-5-4-10(7-19)9-22/h1-3,6,8,10,16H,4-5,7,9,19H2,(H,20,21).
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 119487330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).