N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

C14H12ClN5O3 — CID 843624

IUPACN-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1
InChIInChI=1S/C14H12ClN5O3/c1-19-7-12(20(22)23)13(18-19)14(21)16-6-10-5-8-4-9(15)2-3-11(8)17-10/h2-5,7,17H,6H2,1H3,(H,16,21)
InChIKeyFPKWSPWFXDNLKO-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.39
Rot. Bonds4

About N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 843624) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID843624
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC NameN-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1
InChIInChI=1S/C14H12ClN5O3/c1-19-7-12(20(22)23)13(18-19)14(21)16-6-10-5-8-4-9(15)2-3-11(8)17-10/h2-5,7,17H,6H2,1H3,(H,16,21)
InChIKeyFPKWSPWFXDNLKO-UHFFFAOYSA-N
XLogP2.39
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)ethyl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 1511712
4-bromo-N-[(5-chloro-1H-indol-2-yl)methyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 998969
N-(1H-indol-2-ylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 842865
N-(1H-indol-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 843522
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444701
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444827
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(4-(trifluoromethyl)benzyl)-1H-pyrazole-4-carboxamide
CID 162444847
N'-[(1H-Indol-3-yl)methylidene]-1-methyl-4-nitro-1H-pyrazole-3-carbohydrazide
CID 4181338
4-nitro-N'-(1H-indol-3-ylmethylene)-1-methyl-1H-pyrazole-5-carbohydrazide
CID 135433323
4-nitro-N'-(1H-indol-3-ylmethylene)-1-methyl-1H-pyrazole-3-carbohydrazide
CID 135460535
5-chloro-N-[1-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 126715119
N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1000198

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 843624) is N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)n1.
What is the InChIKey of N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is FPKWSPWFXDNLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-19-7-12(20(22)23)13(18-19)14(21)16-6-10-5-8-4-9(15)2-3-11(8)17-10/h2-5,7,17H,6H2,1H3,(H,16,21).
What are the key properties of N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 333.74 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 843624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).