N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C15H14FN5O3 — CID 60614053

IUPACN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCc2c[nH]c3cc(F)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-6-10(16)2-3-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20)
InChIKeyLGJOKIIXRYRUSF-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.22
Rot. Bonds5

About N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 60614053) has the molecular formula C15H14FN5O3 and a molecular weight of 331.31 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID60614053
Molecular FormulaC15H14FN5O3
Molecular Weight331.31 g/mol
Exact Mass331.11
IUPAC NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCc2c[nH]c3cc(F)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-6-10(16)2-3-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20)
InChIKeyLGJOKIIXRYRUSF-UHFFFAOYSA-N
XLogP2.22
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 71994371
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
2,6-difluoro-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]benzamide
CID 49408660
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 49408095
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 49408941
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119280013
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-oxo-1H-quinoxaline-6-carboxamide
CID 167757516
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methylpentanamide
CID 119706151
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
2-(3-bromophenyl)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]acetamide
CID 113083740

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 60614053) is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NCCc2c[nH]c3cc(F)ccc23)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is LGJOKIIXRYRUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3/c1-8-14(21(23)24)13(20-19-8)15(22)17-5-4-9-7-18-12-6-10(16)2-3-11(9)12/h2-3,6-7,18H,4-5H2,1H3,(H,17,22)(H,19,20).
What are the key properties of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 331.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 60614053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).