(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane

C18H23ClN6O2 — CID 142427580

IUPAC(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane
SMILESC/C(C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1O)=C1/NCC=CN1N.CC
InChIInChI=1S/C16H17ClN6O2.C2H6/c1-9(15-19-5-2-6-23(15)18)16(25)21-12-8-20-22-14(12)11-7-10(17)3-4-13(11)24;1-2/h2-4,6-8,19,24H,5,18H2,1H3,(H,20,22)(H,21,25);1-2H3/b15-9+;
InChIKeyKVDPWUPVZDCHOW-NSPIFIKESA-N
MW390.88 g/mol
LogP2.92
Rot. Bonds3

About (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane

(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane (PubChem CID 142427580) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane.

Molecular Properties

Compound Name(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane
PubChem CID142427580
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane
SMILESC/C(C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1O)=C1/NCC=CN1N.CC
InChIInChI=1S/C16H17ClN6O2.C2H6/c1-9(15-19-5-2-6-23(15)18)16(25)21-12-8-20-22-14(12)11-7-10(17)3-4-13(11)24;1-2/h2-4,6-8,19,24H,5,18H2,1H3,(H,20,22)(H,21,25);1-2H3/b15-9+;
InChIKeyKVDPWUPVZDCHOW-NSPIFIKESA-N
XLogP2.92
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]-6-methyl-5,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 142427601
ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
CID 70394481
2-amino-N-[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154961998
tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
CID 143659142
N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 16678665
N-[5-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496681
N-[5-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]-3,3-dimethylbutanamide
CID 135428590
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloro-2-hydroxybenzamide
CID 79503598
5-(5-chloro-2-hydroxyphenyl)-3-hydroxypyridine-2-carboxylic acid;ethane
CID 142369382
N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]formamide
CID 123784450
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
4-bromo-N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 19511215

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane?
The IUPAC name of (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane (CID 142427580) is (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane.
What is the SMILES notation for (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane?
The canonical SMILES for (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane is C/C(C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1O)=C1/NCC=CN1N.CC.
What is the InChIKey of (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane?
The InChIKey is KVDPWUPVZDCHOW-NSPIFIKESA-N. The full InChI is InChI=1S/C16H17ClN6O2.C2H6/c1-9(15-19-5-2-6-23(15)18)16(25)21-12-8-20-22-14(12)11-7-10(17)3-4-13(11)24;1-2/h2-4,6-8,19,24H,5,18H2,1H3,(H,20,22)(H,21,25);1-2H3/b15-9+;.
What are the key properties of (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane?
(2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane has a molecular weight of 390.88 g/mol, XLogP of 2.92, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-amino-1,6-dihydropyrimidin-2-ylidene)-N-[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]propanamide;ethane is sourced from PubChem (CID 142427580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).