N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide

C13H18IN5O — CID 4142375

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H18IN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)
InChIKeyVQEVAYRLFGAHAP-UHFFFAOYSA-N
MW387.23 g/mol
LogP1.98
Rot. Bonds3

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 4142375) has the molecular formula C13H18IN5O and a molecular weight of 387.23 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID4142375
Molecular FormulaC13H18IN5O
Molecular Weight387.23 g/mol
Exact Mass387.06
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H18IN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)
InChIKeyVQEVAYRLFGAHAP-UHFFFAOYSA-N
XLogP1.98
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 4142375) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is VQEVAYRLFGAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 387.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 4142375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).