2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine

C12H15ClN4 — CID 80525912

IUPAC2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
SMILESCc1nn(C)c(C)c1CNc1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN4/c1-8-11(9(2)17(3)16-8)7-15-10-4-5-14-12(13)6-10/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyUPWYLGQRQUKVBH-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.70
Rot. Bonds3

About 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine

2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine (PubChem CID 80525912) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
PubChem CID80525912
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
SMILESCc1nn(C)c(C)c1CNc1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN4/c1-8-11(9(2)17(3)16-8)7-15-10-4-5-14-12(13)6-10/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyUPWYLGQRQUKVBH-UHFFFAOYSA-N
XLogP2.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine (CID 80525912) is 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine is Cc1nn(C)c(C)c1CNc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
The InChIKey is UPWYLGQRQUKVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-11(9(2)17(3)16-8)7-15-10-4-5-14-12(13)6-10/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine?
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine has a molecular weight of 250.73 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 80525912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).