N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide

C14H18ClN3O — CID 103122780

IUPACN-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NCC(C)(C)CCl)c2ccccc21
InChIInChI=1S/C14H18ClN3O/c1-14(2,8-15)9-16-13(19)12-10-6-4-5-7-11(10)18(3)17-12/h4-7H,8-9H2,1-3H3,(H,16,19)
InChIKeyCQPKCTCDRNIEMQ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.57
Rot. Bonds4

About N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide

N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide (PubChem CID 103122780) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide
PubChem CID103122780
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NCC(C)(C)CCl)c2ccccc21
InChIInChI=1S/C14H18ClN3O/c1-14(2,8-15)9-16-13(19)12-10-6-4-5-7-11(10)18(3)17-12/h4-7H,8-9H2,1-3H3,(H,16,19)
InChIKeyCQPKCTCDRNIEMQ-UHFFFAOYSA-N
XLogP2.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2,2-dimethylpentyl)-1-methylindazole-3-carboxamide
CID 106141144
N-(2-chloroethyl)-1-methylindazole-3-carboxamide
CID 103119713
N-(1-chloro-2-methylbutan-2-yl)-1-methylindazole-3-carboxamide
CID 103122622
N-(2-chloropropyl)-1-methylindazole-3-carboxamide
CID 103122559
N-(1-chloro-3-methylpentan-3-yl)-1-methylindazole-3-carboxamide
CID 106168249
methyl 3-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121172
N-[(2-chlorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822183
N-(3-methoxypropyl)-1-methylindazole-3-carboxamide
CID 166081516
N-(3-bromopropyl)-1-methylindazole-3-carboxamide
CID 103119709
2-methyl-4-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103117045
3-methyl-2-[[(1-methylindazole-3-carbonyl)amino]methyl]butanoic acid
CID 103116907
N-[(4-fluorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822185

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide (CID 103122780) is N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NCC(C)(C)CCl)c2ccccc21.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide?
The InChIKey is CQPKCTCDRNIEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,8-15)9-16-13(19)12-10-6-4-5-7-11(10)18(3)17-12/h4-7H,8-9H2,1-3H3,(H,16,19).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide?
N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide has a molecular weight of 279.77 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 103122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).