N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H17N5O5S — CID 19416783

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C20H17N5O5S/c26-11-15(18(27)12-3-5-13(6-4-12)25(29)30)23-20(28)14-10-22-24-16(7-8-21-19(14)24)17-2-1-9-31-17/h1-10,15,18,26-27H,11H2,(H,23,28)
InChIKeyVKAYNOZSUDEARC-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.19
Rot. Bonds7

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19416783) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19416783
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1cnn2c(-c3cccs3)ccnc12
InChIInChI=1S/C20H17N5O5S/c26-11-15(18(27)12-3-5-13(6-4-12)25(29)30)23-20(28)14-10-22-24-16(7-8-21-19(14)24)17-2-1-9-31-17/h1-10,15,18,26-27H,11H2,(H,23,28)
InChIKeyVKAYNOZSUDEARC-UHFFFAOYSA-N
XLogP2.19
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416540
N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416648
N-(2-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416752
7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 7016450
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280866
N-(2-cyanophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416757
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416737
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416709
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416796
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
N-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416688

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19416783) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1cnn2c(-c3cccs3)ccnc12.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VKAYNOZSUDEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c26-11-15(18(27)12-3-5-13(6-4-12)25(29)30)23-20(28)14-10-22-24-16(7-8-21-19(14)24)17-2-1-9-31-17/h1-10,15,18,26-27H,11H2,(H,23,28).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19416783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).