N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide

C16H15Cl2N5O2 — CID 167200015

IUPACN-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1cncnc1
InChIInChI=1S/C16H15Cl2N5O2/c17-13-2-1-12(5-14(13)18)23-8-10(3-4-24)15(22-23)21-16(25)11-6-19-9-20-7-11/h1-2,5-7,9-10,24H,3-4,8H2,(H,21,22,25)/t10-/m0/s1
InChIKeyGIJLDFIGMRRSSN-JTQLQIEISA-N
MW380.24 g/mol
LogP2.35
Rot. Bonds4

About N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide

N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide (PubChem CID 167200015) has the molecular formula C16H15Cl2N5O2 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide
PubChem CID167200015
Molecular FormulaC16H15Cl2N5O2
Molecular Weight380.24 g/mol
Exact Mass379.06
IUPAC NameN-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1cncnc1
InChIInChI=1S/C16H15Cl2N5O2/c17-13-2-1-12(5-14(13)18)23-8-10(3-4-24)15(22-23)21-16(25)11-6-19-9-20-7-11/h1-2,5-7,9-10,24H,3-4,8H2,(H,21,22,25)/t10-/m0/s1
InChIKeyGIJLDFIGMRRSSN-JTQLQIEISA-N
XLogP2.35
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide (CID 167200015) is N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide is O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1cncnc1.
What is the InChIKey of N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is GIJLDFIGMRRSSN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15Cl2N5O2/c17-13-2-1-12(5-14(13)18)23-8-10(3-4-24)15(22-23)21-16(25)11-6-19-9-20-7-11/h1-2,5-7,9-10,24H,3-4,8H2,(H,21,22,25)/t10-/m0/s1.
What are the key properties of N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide?
N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 380.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 167200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).