N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide

C14H15BrN4O2 — CID 118903516

IUPACN-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-8-12(15)13(19-18-8)14(20)17-9-2-4-10(5-3-9)21-11-6-16-7-11/h2-5,11,16H,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyCCBLCSVZWNNNDW-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.08
Rot. Bonds4

About N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide

N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 118903516) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID118903516
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC NameN-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-8-12(15)13(19-18-8)14(20)17-9-2-4-10(5-3-9)21-11-6-16-7-11/h2-5,11,16H,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyCCBLCSVZWNNNDW-UHFFFAOYSA-N
XLogP2.08
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(4-ethoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 659584
US10023559, Example 17
CID 118903343
US10023559, Example 36
CID 118903502
US10023559, Example 40
CID 118903524
US10023559, Example 25
CID 118903557
US10023559, Example 42
CID 118903592
US10023559, Example 43
CID 118903633
US10023559, Example 24
CID 118903760
4-bromo-5-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 45915996
US10023559, Example 10
CID 118903514
US10023559, Example 41
CID 118903525
US10023559, Example 33
CID 118903527

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide (CID 118903516) is N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Br.
What is the InChIKey of N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is CCBLCSVZWNNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-8-12(15)13(19-18-8)14(20)17-9-2-4-10(5-3-9)21-11-6-16-7-11/h2-5,11,16H,6-7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 351.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-yloxy)phenyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118903516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).