N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide

C12H13FN4O — CID 143263594

IUPACN-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide
SMILESCNc1cn[nH]c1C(=O)NC1C=CC=C(F)C=C1
InChIInChI=1S/C12H13FN4O/c1-14-10-7-15-17-11(10)12(18)16-9-4-2-3-8(13)5-6-9/h2-7,9,14H,1H3,(H,15,17)(H,16,18)
InChIKeySREQFRVSFARHCV-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.53
Rot. Bonds3

About N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide

N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide (PubChem CID 143263594) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide
PubChem CID143263594
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide
SMILESCNc1cn[nH]c1C(=O)NC1C=CC=C(F)C=C1
InChIInChI=1S/C12H13FN4O/c1-14-10-7-15-17-11(10)12(18)16-9-4-2-3-8(13)5-6-9/h2-7,9,14H,1H3,(H,15,17)(H,16,18)
InChIKeySREQFRVSFARHCV-UHFFFAOYSA-N
XLogP1.53
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide (CID 143263594) is N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide is CNc1cn[nH]c1C(=O)NC1C=CC=C(F)C=C1.
What is the InChIKey of N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide?
The InChIKey is SREQFRVSFARHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-14-10-7-15-17-11(10)12(18)16-9-4-2-3-8(13)5-6-9/h2-7,9,14H,1H3,(H,15,17)(H,16,18).
What are the key properties of N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide?
N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohepta-2,4,6-trien-1-yl)-4-(methylamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).