2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine

C16H20ClN5O — CID 171636191

IUPAC2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine
SMILESClc1nccc(N2CCC(c3cnn(C4CCCCO4)c3)C2)n1
InChIInChI=1S/C16H20ClN5O/c17-16-18-6-4-14(20-16)21-7-5-12(10-21)13-9-19-22(11-13)15-3-1-2-8-23-15/h4,6,9,11-12,15H,1-3,5,7-8,10H2
InChIKeyMQRLDCHCQDGCIP-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.02
Rot. Bonds3

About 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine

2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine (PubChem CID 171636191) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine
PubChem CID171636191
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine
SMILESClc1nccc(N2CCC(c3cnn(C4CCCCO4)c3)C2)n1
InChIInChI=1S/C16H20ClN5O/c17-16-18-6-4-14(20-16)21-7-5-12(10-21)13-9-19-22(11-13)15-3-1-2-8-23-15/h4,6,9,11-12,15H,1-3,5,7-8,10H2
InChIKeyMQRLDCHCQDGCIP-UHFFFAOYSA-N
XLogP3.02
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine (CID 171636191) is 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine is Clc1nccc(N2CCC(c3cnn(C4CCCCO4)c3)C2)n1.
What is the InChIKey of 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is MQRLDCHCQDGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-16-18-6-4-14(20-16)21-7-5-12(10-21)13-9-19-22(11-13)15-3-1-2-8-23-15/h4,6,9,11-12,15H,1-3,5,7-8,10H2.
What are the key properties of 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine?
2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 333.82 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 171636191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).