N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C23H29N5O3 — CID 150481161

IUPACN-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NN=C2CCc2ccc(O)cc2)c(C)c1C(=O)NCCN(C)C
InChIInChI=1S/C23H29N5O3/c1-14-20(25-15(2)21(14)23(31)24-11-12-28(3)4)13-18-19(26-27-22(18)30)10-7-16-5-8-17(29)9-6-16/h5-6,8-9,13,25,29H,7,10-12H2,1-4H3,(H,24,31)(H,27,30)
InChIKeyHTVLUUMPAMGSNQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.13
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 150481161) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID150481161
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=C2C(=O)NN=C2CCc2ccc(O)cc2)c(C)c1C(=O)NCCN(C)C
InChIInChI=1S/C23H29N5O3/c1-14-20(25-15(2)21(14)23(31)24-11-12-28(3)4)13-18-19(26-27-22(18)30)10-7-16-5-8-17(29)9-6-16/h5-6,8-9,13,25,29H,7,10-12H2,1-4H3,(H,24,31)(H,27,30)
InChIKeyHTVLUUMPAMGSNQ-UHFFFAOYSA-N
XLogP2.13
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 150481161) is N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)NN=C2CCc2ccc(O)cc2)c(C)c1C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is HTVLUUMPAMGSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14-20(25-15(2)21(14)23(31)24-11-12-28(3)4)13-18-19(26-27-22(18)30)10-7-16-5-8-17(29)9-6-16/h5-6,8-9,13,25,29H,7,10-12H2,1-4H3,(H,24,31)(H,27,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 150481161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).