methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate

C21H25N5O4 — CID 19341685

IUPACmethyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N5O4/c1-21(2,3)14-6-8-15(9-7-14)30-13-26-11-10-16(23-26)19(27)22-17-12-25(4)24-18(17)20(28)29-5/h6-12H,13H2,1-5H3,(H,22,27)
InChIKeyDNHIAQSMLWNQHP-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 19341685) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID19341685
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N5O4/c1-21(2,3)14-6-8-15(9-7-14)30-13-26-11-10-16(23-26)19(27)22-17-12-25(4)24-18(17)20(28)29-5/h6-12H,13H2,1-5H3,(H,22,27)
InChIKeyDNHIAQSMLWNQHP-UHFFFAOYSA-N
XLogP2.99
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19273262
methyl 1-ethyl-4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19269450
4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400129
4-[[1-(methoxymethyl)pyrazole-3-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19270975
N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273670
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19272475
1-[(4-tert-butylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19273902
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273841
1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19273181
N-(1-benzylpyrazol-4-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19397564
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate (CID 19341685) is methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is DNHIAQSMLWNQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,3)14-6-8-15(9-7-14)30-13-26-11-10-16(23-26)19(27)22-17-12-25(4)24-18(17)20(28)29-5/h6-12H,13H2,1-5H3,(H,22,27).
What are the key properties of methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19341685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).