N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid

C14H12ClN5O2 — CID 171322142

IUPACN-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid
SMILESClc1ccc(-c2cn[nH]c2Nc2cncnc2)cc1.O=CO
InChIInChI=1S/C13H10ClN5.CH2O2/c14-10-3-1-9(2-4-10)12-7-17-19-13(12)18-11-5-15-8-16-6-11;2-1-3/h1-8H,(H2,17,18,19);1H,(H,2,3)
InChIKeyLCMFMKHEOSJIAK-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.96
Rot. Bonds3

About N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid

N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid (PubChem CID 171322142) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid
PubChem CID171322142
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC NameN-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid
SMILESClc1ccc(-c2cn[nH]c2Nc2cncnc2)cc1.O=CO
InChIInChI=1S/C13H10ClN5.CH2O2/c14-10-3-1-9(2-4-10)12-7-17-19-13(12)18-11-5-15-8-16-6-11;2-1-3/h1-8H,(H2,17,18,19);1H,(H,2,3)
InChIKeyLCMFMKHEOSJIAK-UHFFFAOYSA-N
XLogP2.96
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid?
The IUPAC name of N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid (CID 171322142) is N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid?
The canonical SMILES for N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid is Clc1ccc(-c2cn[nH]c2Nc2cncnc2)cc1.O=CO.
What is the InChIKey of N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid?
The InChIKey is LCMFMKHEOSJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5.CH2O2/c14-10-3-1-9(2-4-10)12-7-17-19-13(12)18-11-5-15-8-16-6-11;2-1-3/h1-8H,(H2,17,18,19);1H,(H,2,3).
What are the key properties of N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid?
N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid has a molecular weight of 317.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]pyrimidin-5-amine;formic acid is sourced from PubChem (CID 171322142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).