N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide

C17H21ClN4O2 — CID 118903626

IUPACN-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Cl
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)15-13(18)14(21-22-15)16(23)20-10-4-6-11(7-5-10)24-12-8-19-9-12/h4-7,12,19H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyFLMKMFMLKHGFEA-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.96
Rot. Bonds4

About N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide

N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide (PubChem CID 118903626) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide
PubChem CID118903626
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Cl
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)15-13(18)14(21-22-15)16(23)20-10-4-6-11(7-5-10)24-12-8-19-9-12/h4-7,12,19H,8-9H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyFLMKMFMLKHGFEA-UHFFFAOYSA-N
XLogP2.96
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 118903369
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
US10023559, Example 10
CID 118903514
US10023559, Example 48
CID 118903516
US10023559, Example 41
CID 118903525
US10023559, Example 33
CID 118903527
US10023559, Example 12
CID 118903530

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide (CID 118903626) is N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide is CC(C)(C)c1[nH]nc(C(=O)Nc2ccc(OC3CNC3)cc2)c1Cl.
What is the InChIKey of N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide?
The InChIKey is FLMKMFMLKHGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2,3)15-13(18)14(21-22-15)16(23)20-10-4-6-11(7-5-10)24-12-8-19-9-12/h4-7,12,19H,8-9H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide?
N-[4-(azetidin-3-yloxy)phenyl]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.96, 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]-5-tert-butyl-4-chloro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118903626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).