4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one

C26H42N5O3P — CID 143263544

IUPAC4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one
SMILESC=CC(P)=CC(/C=C\CC)C(C)=O.Nc1cn[nH]c1C(=O)NC1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C15H25N5O2.C11H17OP/c16-13-9-17-20-14(13)15(21)19-11-3-1-10(2-4-11)18-12-5-7-22-8-6-12;1-4-6-7-10(9(3)12)8-11(13)5-2/h9-12,18H,1-8,16H2,(H,17,20)(H,19,21);5-8,10H,2,4,13H2,1,3H3/b;7-6-,11-8?
InChIKeyJTVHUAULVHUSDW-WDWHHGGESA-N
MW503.63 g/mol
LogP3.90
Rot. Bonds9

About 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one

4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one (PubChem CID 143263544) has the molecular formula C26H42N5O3P and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one.

Molecular Properties

Compound Name4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one
PubChem CID143263544
Molecular FormulaC26H42N5O3P
Molecular Weight503.63 g/mol
Exact Mass503.30
IUPAC Name4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one
SMILESC=CC(P)=CC(/C=C\CC)C(C)=O.Nc1cn[nH]c1C(=O)NC1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C15H25N5O2.C11H17OP/c16-13-9-17-20-14(13)15(21)19-11-3-1-10(2-4-11)18-12-5-7-22-8-6-12;1-4-6-7-10(9(3)12)8-11(13)5-2/h9-12,18H,1-8,16H2,(H,17,20)(H,19,21);5-8,10H,2,4,13H2,1,3H3/b;7-6-,11-8?
InChIKeyJTVHUAULVHUSDW-WDWHHGGESA-N
XLogP3.90
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one with MolForge

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Related Compounds

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CID 55176870
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CID 83027249
ethane;ethanol;N-ethylethanamine;4-methyl-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
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N-[4-(oxan-4-ylamino)cyclohexyl]-1H-indazole-5-carboxamide
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4-amino-N-(1-cyclohexylpropyl)-1H-pyrazole-5-carboxamide
CID 55179184
N-(oxan-4-yl)-4-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 154654592
N-(4-methoxycyclohexyl)-4-(oxane-4-carbonylamino)-1H-pyrazole-5-carboxamide
CID 118714251
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CID 63104155
4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 72879381
4-amino-N-[(2S)-1-hydroxypropan-2-yl]-1H-pyrazole-5-carboxamide
CID 107210477

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one?
The IUPAC name of 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one (CID 143263544) is 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one.
What is the SMILES notation for 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one?
The canonical SMILES for 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one is C=CC(P)=CC(/C=C\CC)C(C)=O.Nc1cn[nH]c1C(=O)NC1CCC(NC2CCOCC2)CC1.
What is the InChIKey of 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one?
The InChIKey is JTVHUAULVHUSDW-WDWHHGGESA-N. The full InChI is InChI=1S/C15H25N5O2.C11H17OP/c16-13-9-17-20-14(13)15(21)19-11-3-1-10(2-4-11)18-12-5-7-22-8-6-12;1-4-6-7-10(9(3)12)8-11(13)5-2/h9-12,18H,1-8,16H2,(H,17,20)(H,19,21);5-8,10H,2,4,13H2,1,3H3/b;7-6-,11-8?.
What are the key properties of 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one?
4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one has a molecular weight of 503.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(oxan-4-ylamino)cyclohexyl]-1H-pyrazole-5-carboxamide;3-[(Z)-but-1-enyl]-5-phosphanylhepta-4,6-dien-2-one is sourced from PubChem (CID 143263544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).