3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide

C23H28ClN5O — CID 167600737

IUPAC3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide
SMILESCc1cnc(Cc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H28ClN5O/c1-16(2)29-15-20(14-27-29)23-17(3)13-26-21(28-23)12-19-6-4-18(5-7-19)9-11-25-22(30)8-10-24/h4-7,13-16H,8-12H2,1-3H3,(H,25,30)
InChIKeyJRVLDAGHYSACQK-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.11
Rot. Bonds9

About 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide

3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide (PubChem CID 167600737) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide
PubChem CID167600737
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide
SMILESCc1cnc(Cc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H28ClN5O/c1-16(2)29-15-20(14-27-29)23-17(3)13-26-21(28-23)12-19-6-4-18(5-7-19)9-11-25-22(30)8-10-24/h4-7,13-16H,8-12H2,1-3H3,(H,25,30)
InChIKeyJRVLDAGHYSACQK-UHFFFAOYSA-N
XLogP4.11
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide (CID 167600737) is 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide is Cc1cnc(Cc2ccc(CCNC(=O)CCCl)cc2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide?
The InChIKey is JRVLDAGHYSACQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-16(2)29-15-20(14-27-29)23-17(3)13-26-21(28-23)12-19-6-4-18(5-7-19)9-11-25-22(30)8-10-24/h4-7,13-16H,8-12H2,1-3H3,(H,25,30).
What are the key properties of 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide?
3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide has a molecular weight of 425.96 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 167600737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).